Silicon in PDB 6b30: Structure of Rorgt in Complex with A Novel Inverse Agonist 1

The structure of Structure of Rorgt in Complex with A Novel Inverse Agonist 1, PDB code: 6b30 was solved by R.J.Skene, I.Hoffman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.69
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	97.217, 97.217, 131.561, 90.00, 90.00, 120.00
R / Rfree (%)	18.9 / 23.4

The binding sites of Silicon atom in the Structure of Rorgt in Complex with A Novel Inverse Agonist 1 (pdb code 6b30). This binding sites where shown within 5.0 Angstroms radius around Silicon atom.
In total 2 binding sites of Silicon where determined in the Structure of Rorgt in Complex with A Novel Inverse Agonist 1, PDB code: 6b30:
Jump to Silicon binding site number: 1; 2;

Silicon binding site 1 out of 2 in the Structure of Rorgt in Complex with A Novel Inverse Agonist 1


Mono view


Stereo pair view

A full contact list of Silicon with other atoms in the Si binding site number 1 of Structure of Rorgt in Complex with A Novel Inverse Agonist 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Si600 b:55.1 occ:1.00 SI A:CFG600 0.0 55.1 1.0 C31 A:CFG600 1.9 50.2 1.0 C26 A:CFG600 1.9 53.5 1.0 C30 A:CFG600 1.9 51.9 1.0 C32 A:CFG600 1.9 47.9 1.0 C25 A:CFG600 2.8 54.4 1.0 C27 A:CFG600 2.8 52.3 1.0 C24 A:CFG600 4.1 55.0 1.0 C28 A:CFG600 4.1 52.0 1.0 CE2 A:PHE388 4.2 54.8 1.0 CZ A:PHE388 4.3 58.0 1.0 C23 A:CFG600 4.6 53.7 1.0 CD2 A:PHE388 4.7 53.9 1.0 CE1 A:PHE388 4.9 55.2 1.0

Silicon binding site 2 out of 2 in the Structure of Rorgt in Complex with A Novel Inverse Agonist 1


Mono view


Stereo pair view

A full contact list of Silicon with other atoms in the Si binding site number 2 of Structure of Rorgt in Complex with A Novel Inverse Agonist 1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Si600 b:58.1 occ:1.00 SI B:CFG600 0.0 58.1 1.0 C30 B:CFG600 1.9 57.0 1.0 C31 B:CFG600 1.9 52.7 1.0 C26 B:CFG600 1.9 56.4 1.0 C32 B:CFG600 1.9 54.3 1.0 C27 B:CFG600 2.8 51.9 1.0 C25 B:CFG600 2.8 55.8 1.0 C28 B:CFG600 4.1 53.0 1.0 C24 B:CFG600 4.1 55.6 1.0 CE2 B:PHE388 4.4 57.4 1.0 CZ B:PHE388 4.4 56.8 1.0 CD1 B:ILE397 4.6 66.6 1.0 C23 B:CFG600 4.6 55.3 1.0 CD2 B:PHE388 4.8 53.3 1.0 CE1 B:PHE388 4.9 56.3 1.0

J.Shirai, Y.Tomata, M.Kono, A.Ochida, Y.Fukase, A.Sato, S.Masada, T.Kawamoto, K.Yonemori, R.Koyama, H.Nakagawa, M.Nakayama, K.Uga, A.Shibata, K.Koga, T.Okui, M.Shirasaki, R.Skene, B.Sang, I.Hoffman, W.Lane, Y.Fujitani, M.Yamasaki, S.Yamamoto. Discovery of Orally Efficacious Ror Gamma T Inverse Agonists, Part 1: Identification of Novel Phenylglycinamides As Lead Scaffolds. Bioorg. Med. Chem. V. 26 483 2018.
ISSN: ESSN 1464-3391
PubMed: 29262987
DOI: 10.1016/J.BMC.2017.12.006